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Heraclenol 2'-O-isovalerate

CAT: 0572-TRC-H288915-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H288915-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
108006-54-8
Hazard Statement
No Data Available
Smiles
CC(C)CC(=O)O[C@H](COc1c2OC(=O)C=Cc2cc3ccoc13)C(C)(C)O
Molecular Formula
C21 H24 O7
Molecular Weight
388.411
InChI
InChI=1S/C21H24O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-8,10,12,15,24H,9,11H2,1-4H3/t15-/m1/s1
Additionnal Information
IUPAC name: [(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] 3-methylbutanoate
Shipping Conditions
Room Temperature

Chemical Information

Heraclenol 2'-O-isovalerate
CAS Number108006-54-8
PubChem CID183913
IUPAC Name[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] 3-methylbutanoate
Molecular FormulaC21H24O7
Molecular Weight388.4
XLogP3.1
Topological Polar Surface Area95.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity612
SMILES
CC(C)CC(=O)O[C@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C(C)(C)O
InChI
InChI=1S/C21H24O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-8,10,12,15,24H,9,11H2,1-4H3/t15-/m1/s1
InChIKey
AEXJMQYVIPHZDJ-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of Heraclenol 2'-O-isovalerate
CAS: 108006-54-8
CID: 183913
Formula: C21H24O7
MW: 388.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.4
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass388.15220310
Monoisotopic Mass388.15220310
Topological Polar Surface Area95.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity612
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TB00628Heraclenol 3'-O-glucoside
HY-N40513"-O-β-D-Glucopyranosyl- (2"R) -heraclenol
HBA20710-01Heraclenol 3'-o-beta-D-glucopyranoside
QFB31644-01Heraclenol 3'-o-β-D-apiofuranosyl- (1→6) -β-D-glucopyranoside
380442Heraclenol 3'-O-[beta-D-apiofuranosyl- (1-6) -beta-D-glucopyranoside]
MBS5762516Heraclenol 3'-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside]
T80015-01(±) -Heraclenol
TB00605Heraclenol
MBS5821674(+/-)-Heraclenol
sc-4740792-Phenylethyl Isovalerate

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